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All results from a given calculation for H2CO (Formaldehyde)

using model chemistry: CISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/6-311G*
 hartrees
Energy at 0K-114.208017
Energy at 298.15K-114.209469
HF Energy-113.894875
Nuclear repulsion energy31.445532
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CISD/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3004 2779 53.24      
2 A1 1880 1740 97.78      
3 A1 1594 1475 8.10      
4 B1 1230 1138 2.83      
5 B2 3072 2843 135.55      
6 B2 1316 1218 16.77      

Unscaled Zero Point Vibrational Energy (zpe) 6048.1 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 5596.3 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CISD/6-311G*
ABC
9.54926 1.31005 1.15201

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.672
C2 0.000 0.000 -0.526
H3 0.000 0.936 -1.110
H4 0.000 -0.936 -1.110

Atom - Atom Distances (Å)
  O1 C2 H3 H4
O11.19832.01242.0124
C21.19831.10271.1027
H32.01241.10271.8717
H42.01241.10271.8717

picture of Formaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 121.934 O1 C2 H4 121.934
H3 C2 H4 116.132
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability